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A Perspective on Methods to Computationally Design the Morphology of Aerogels

Rege, Ameya (2023) A Perspective on Methods to Computationally Design the Morphology of Aerogels. Advanced Engineering Materials, 25 (1), p. 2201097. Wiley. doi: 10.1002/adem.202201097. ISSN 1438-1656.

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Official URL: https://onlinelibrary.wiley.com/doi/full/10.1002/adem.202201097

Abstract

Reconstructing aerogel morphology presents significant challenges, in particular, if 3D visualizations of their mesoporous network are desired. Available microscopic and tomographic tools find it difficult to probe into all types of aerogels for the purposes of reconstructing their 3D nanoporous morphology. This is where computational approaches have shown promising efforts. Herein, diverse models that can be applied to describing different aerogels are explored. To begin with, cluster–cluster aggregation models are examined for simulating the sol–gel process and the resulting morphologies in fractal aerogels, e.g., silica-based. Gaussian random field models and polymerization-induced phase separation models are explored for modeling organic non-fractal aerogels, e.g., resorcinol-formaldehyde (RF) ones. This is followed by Langevin-dynamics-based discrete element models that are explored for simulating gelation in fibrillar aerogels, e.g., those from biopolymer sources. Lastly, modified Voronoi approaches are investigated for describing the 3D fibrillar morphology, also of fibrillar aerogels, like those from biopolymers. A perspective is presented highlighting the strengths as well as shortcomings in each of the model approaches. Possibilities to either extend available approaches or explore new ones are briefly discussed at every interval.

Item URL in elib:https://elib.dlr.de/192980/
Document Type:Article
Title:A Perspective on Methods to Computationally Design the Morphology of Aerogels
Authors:
AuthorsInstitution or Email of AuthorsAuthor's ORCID iDORCID Put Code
Rege, AmeyaUNSPECIFIEDhttps://orcid.org/0000-0001-9564-5482UNSPECIFIED
Date:11 November 2023
Journal or Publication Title:Advanced Engineering Materials
Refereed publication:Yes
Open Access:Yes
Gold Open Access:No
In SCOPUS:Yes
In ISI Web of Science:Yes
Volume:25
DOI:10.1002/adem.202201097
Page Range:p. 2201097
Publisher:Wiley
ISSN:1438-1656
Status:Published
Keywords:cluster–cluster aggregation, Gaussian random fields, Laguerre–Voronoi, Langevin dynamics, phase separation
HGF - Research field:Aeronautics, Space and Transport
HGF - Program:Transport
HGF - Program Themes:Road Transport
DLR - Research area:Transport
DLR - Program:V ST Straßenverkehr
DLR - Research theme (Project):V - FFAE - Fahrzeugkonzepte, Fahrzeugstruktur, Antriebsstrang und Energiemanagement
Location: Köln-Porz
Institutes and Institutions:Institute of Materials Research > Aerogels and Aerogel Composites
Deposited By: Rege, Dr. Ameya Govind
Deposited On:16 Jan 2023 09:45
Last Modified:01 Dec 2023 08:49

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